2-(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 727325
• 分子式: C21H38N4OS
• 平均质量: 394.61762
• 单一同位素质量: 394.27663286
• SMILES: n1c(csc1CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C21H38N4OS/c1-16(2)20-15-27-21(22-20)14-23-10-11-25(19(13-23)7-12-26)18-5-8-24(9-6-18)17(3)4/h15-19,26H,5-14H2,1-4H3
• InChIKey: HVHWVSYULVLTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6220863
• LogD (pH = 7.4): -0.1077758
• Log P: 2.0984275
• 摩尔折射率: 114.4255 cm^3
• 极化性: 44.90711 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.52
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5